Sentence examples for molecular surface area from inspiring English sources
Fractional Polar Surface Area Total partially positively charged molecular surface area divided by the total molecular surface area.
Relative Hydrophobic Surface Area The fraction of the overall molecular surface area that is hydrophobic.
Topological Polar Surface Area Total molecular surface area that has a non-zero partial charge.
Polar molecular surface area values indicate fenofibrate and iPr clofibrate are less able to act as acceptors of hydrogen bonds than their corresponding acid derivatives.
These are namely the total energy, the highest energy occupied molecular orbital (E HOMO) and lowest unoccupied molecular orbital energies (E LUMO), the LUMO HOMO energy gap (ΔE), the dipole moment, µ, and the molecular surface area (MSA).
In addition, calculations using FMO theory showed a direct relationship with each of the four parameters viz.: the dipole moment, molecular surface area (MSA), absolute electronegativity, and absolute hardness to the molar mass of the adsorbate.
Descriptors included heats of formation, frontier molecular orbital energies, atomic charges, dipole moments, logP values, and molecular surface areas.
Number of rotatable bonds (#RotB), molecular weight (MW), and molecular surface areas (3D: MSA, PSA) were calculated by our program and crosschecked with the values provided by FaF-Drugs2 [41] (for #RotB) and QikProp [42].
The calculated molecular surface areas and cLog P values confirmed that these new cyclic prodrugs are more lipophilic than linear opioid peptides and, thus, they should exhibit better transcellular permeation characteristics.
Preliminary studies showed that molecular surface areas and polar surface areas exhibited some correlations with the effects of CNTs on BMP signaling.
However, a disadvantage of using molecular surface areas as structural descriptors is that the molecular geometry has to be well known (Sabljic et al., 1989) and, indeed, bad correlations were found between the Kfs of eight organotin (organometallic species) and the TSA (r = 0.095; Table S7; Sun et al., 1996).
